propan-2-yl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 563984
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC(C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)26-18(25)22-10-6-14(7-11-22)17-21-20-16(24(17)15-4-5-15)12-23-9-3-8-19-23/h3,8-9,13-15H,4-7,10-12H2,1-2H3
• InChIKey: DNZRDGALOGTBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0380515
• LogD (pH = 7.4): 1.03832
• Log P: 1.0383234
• 摩尔折射率: 109.4091 cm^3
• 极化性: 36.934612 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6